1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide

C21H24F2IN5 — CID 111266772

About 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide

1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide (PubChem CID 111266772) has the molecular formula C21H24F2IN5 and a molecular weight of 511.36 g/mol. Its IUPAC name is 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111266772
• Molecular Formula: C21H24F2IN5
• Molecular Weight: 511.36 g/mol
• Exact Mass: 511.10
• IUPAC Name: 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(-n2ccnc2C)c(F)c1)NCc1ccccc1F.I
• InChI: InChI=1S/C21H23F2N5.HI/c1-3-24-21(27-14-17-6-4-5-7-18(17)22)26-13-16-8-9-20(19(23)12-16)28-11-10-25-15(28)2;/h4-12H,3,13-14H2,1-2H3,(H2,24,26,27);1H
• InChIKey: NFGLFNMMFIKFPQ-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 54.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.36
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide (CID 111266772) is 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(-n2ccnc2C)c(F)c1)NCc1ccccc1F.I.

What is the InChIKey of 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide?

The InChIKey is NFGLFNMMFIKFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5.HI/c1-3-24-21(27-14-17-6-4-5-7-18(17)22)26-13-16-8-9-20(19(23)12-16)28-11-10-25-15(28)2;/h4-12H,3,13-14H2,1-2H3,(H2,24,26,27);1H.

What are the key properties of 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide?

1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide has a molecular weight of 511.36 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111266772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).